N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase ID: 496781
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: c1(c(c(n[nH]1)CC)C)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H25N5/c1-3-16-13(2)17(21-20-16)19-14-7-10-22(11-8-14)12-15-6-4-5-9-18-15/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H2,19,20,21)
• InChIKey: GVUPYQQKWNAZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-(5-ethyl-4-methyl-2H-pyrazol-3-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine
• Synonyms: N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(2-pyridinylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.78484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06806221
• LogD (pH = 7.4): 1.5213581
• Log P: 1.7999051
• Molar Refractivity: 90.8367 cm^3
• Polarizability: 34.180176 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -0.8
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5